3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C10H17IN2O5 — CID 14706624

IUPAC3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CNC(=O)CI)C(=O)O
InChIInChI=1S/C10H17IN2O5/c1-10(2,3)18-9(17)13-6(8(15)16)5-12-7(14)4-11/h6H,4-5H2,1-3H3,(H,12,14)(H,13,17)(H,15,16)
InChIKeyJBIDKMIEDVCTCA-UHFFFAOYSA-N
MW372.16 g/mol
LogP0.52
Rot. Bonds5

About 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 14706624) has the molecular formula C10H17IN2O5 and a molecular weight of 372.16 g/mol. Its IUPAC name is 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID14706624
Molecular FormulaC10H17IN2O5
Molecular Weight372.16 g/mol
Exact Mass372.02
IUPAC Name3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CNC(=O)CI)C(=O)O
InChIInChI=1S/C10H17IN2O5/c1-10(2,3)18-9(17)13-6(8(15)16)5-12-7(14)4-11/h6H,4-5H2,1-3H3,(H,12,14)(H,13,17)(H,15,16)
InChIKeyJBIDKMIEDVCTCA-UHFFFAOYSA-N
XLogP0.52
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 14706624) is 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CNC(=O)CI)C(=O)O.
What is the InChIKey of 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JBIDKMIEDVCTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O5/c1-10(2,3)18-9(17)13-6(8(15)16)5-12-7(14)4-11/h6H,4-5H2,1-3H3,(H,12,14)(H,13,17)(H,15,16).
What are the key properties of 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 372.16 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodoacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 14706624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).